Computational chemistry

Computational chemistry

Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to John Pople and Walter Kohn in 1998 highlig...

Computational Organic Chemistry

Factsheet Computational Chemistry

Figure 1. Process chart of feedback-driven hit generation. A random selection of molecules from the database initiates a cycle containing an assay, a learning and prediction step, and a selection of a new subset from the database. In case of an experimental in vitro assay, the selected compounds have to be synthesised. An in silico screening process avoids the rate-limiting step of chemical syn...

Parallelism in computational chemistry

An account is given of experience gained in implementing computational chemistry application software, including quantum chemistry and macromolecular refinement codes, on distributed memory parallel processors. In quantum chemistry we consider the coarse-grained implementation of Gaussian integral and derivative integral evaluation, the direct-SCF computation of an uncorrelated wavefunction,~th...

Computational Inorganic Chemistry